MCES output

Hi,

what's the output of a MCS (MCES) calculation in Chemaxon: SMARTS or SMILES?

Thanks

Gonzalo

Hi Gonzalo,

If you use the API of chemaxon.sss.search.MCES, then you can obtain the common substructure as a Molecule object and you can export it to any formats you require (e.g. SMILES or SMARTS).

Simple example:

    MCES mces = new MCES();

    mces.setMolecules(queryMol, targetMol);

    mces.search();

    System.out.println(mces.getAsMolecule().toFormat("smiles"));

More information:
http://www.chemaxon.com/jchem/doc/dev/java/api/chemaxon/sss/search/MCES.html

Or you can use the mcs script, which is a command line interface for this class. It prints out results in SMILES, and it can also display them in popup windows.

Regards,
Peter